NPASS drugs

Drug Information

Drug ID:	NPD3469
Drug Name:	Alpelisib
Molecular Formula:	C19H22F3N5O2S
Canonical SMILES:	OC(=N)[C@@H]1CCCN1C(=Nc1nc(c(s1)c1ccnc(c1)C(C(F)(F)F)(C)C)C)O
Standard InCHI:	InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
Standard InCHIKey:	STUWGJZDJHPWGZ-LBPRGKRZSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3469

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	405
0.1-0.2	6234
0.2-0.3	17389
0.3-0.4	3215
0.4-0.5	1708
0.5-0.6	1491
0.6-0.7	444
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7077	NPC248454
Intermediate Similarity	0.7021	NPC129721
Intermediate Similarity	0.7018	NPC39092
Intermediate Similarity	0.7005	NPC164228
Remote Similarity	0.6979	NPC49217
Remote Similarity	0.6935	NPC163055
Remote Similarity	0.6904	NPC59269
Remote Similarity	0.6891	NPC160105
Remote Similarity	0.689	NPC469308
Remote Similarity	0.6866	NPC49051

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Drug Structure

NPD3469 OpenBabel08211703112D 33 35 0 0 1 0 0 0 0 0999 V2000 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 0.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 1.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 2.7891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 2.2891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.7891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.6409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.2788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 0.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 3.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -1.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 2.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 3.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 24 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 6 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 24 2 0 0 0 0 14 30 1 0 0 0 0 15 23 2 0 0 0 0 15 28 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 16 30 1 0 0 0 0 17 26 2 3 0 0 0 17 27 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002424
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56649450
ChEBI
CAS Number

Drug Properties

Molecular Weight	441.14
ALogP	2.1648
MLogP	2.34
XLogP	5.329
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	133.93
RO5 Violation	1